DOE OSTI2020
HgGa2Te4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded to four Te2- atoms to form HgTe4 tetrahedra that share corners with eight GaTe4 tetrahedra. There are a spread of Hg–Te bond distances ranging from 2.84–2.92 Å. In the second Hg2+ site, Hg2+ is bonded to four Te2- atoms to form HgTe4 tetrahedra that share corners with eight GaTe4 tetrahedra. There are a spread of Hg–Te bond distances ranging from 2.76–3.04 Å. In the third Hg2+ site, Hg2+ is bonded to four Te2- atoms to form HgTe4 tetrahedra that share corners with eight GaTe4 tetrahedra. There are a spread of Hg–Te bond distances ranging from 2.85–2.90 Å. In the fourth Hg2+ site, Hg2+ is bonded to four Te2- atoms to form HgTe4 tetrahedra that share corners with eight GaTe4 tetrahedra. There are a spread of Hg–Te bond distances ranging from 2.76–2.98 Å. There are eight inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four Te2- atoms to form GaTe4 tetrahedra that share corners with four HgTe4 tetrahedra and corners with four GaTe4 tetrahedra. There are a spread of Ga–Te bond distances ranging from 2.66–2.71 Å. In the second Ga3+ site, Ga3+ is bonded to four Te2- atoms to form GaTe4 tetrahedra that share corners with four HgTe4 tetrahedra and corners with four GaTe4 tetrahedra. There are a spread of Ga–Te bond distances ranging from 2.57–2.86 Å. In the third Ga3+ site, Ga3+ is bonded to four Te2- atoms to form GaTe4 tetrahedra that share corners with four HgTe4 tetrahedra and corners with five GaTe4 tetrahedra. There are a spread of Ga–Te bond distances ranging from 2.68–2.76 Å. In the fourth Ga3+ site, Ga3+ is bonded to four Te2- atoms to form GaTe4 tetrahedra that share corners with four HgTe4 tetrahedra and corners with four GaTe4 tetrahedra. There are a spread of Ga–Te bond distances ranging from 2.69–2.73 Å. In the fifth Ga3+ site, Ga3+ is bonded to four Te2- atoms to form GaTe4 tetrahedra that share corners with four HgTe4 tetrahedra and corners with five GaTe4 tetrahedra. There are a spread of Ga–Te bond distances ranging from 2.65–2.74 Å. In the sixth Ga3+ site, Ga3+ is bonded to four Te2- atoms to form GaTe4 tetrahedra that share corners with four HgTe4 tetrahedra and corners with four GaTe4 tetrahedra. There are a spread of Ga–Te bond distances ranging from 2.57–2.80 Å. In the seventh Ga3+ site, Ga3+ is bonded to four Te2- atoms to form GaTe4 tetrahedra that share corners with four HgTe4 tetrahedra and corners with five GaTe4 tetrahedra. There are a spread of Ga–Te bond distances ranging from 2.65–2.73 Å. In the eighth Ga3+ site, Ga3+ is bonded to four Te2- atoms to form GaTe4 tetrahedra that share corners with four HgTe4 tetrahedra and corners with five GaTe4 tetrahedra. There are a spread of Ga–Te bond distances ranging from 2.68–2.77 Å. There are sixteen inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a tetrahedral geometry to one Hg2+ and three Ga3+ atoms. In the second Te2- site, Te2- is bonded in a distorted trigonal non-coplanar geometry to one Hg2+ and two Ga3+ atoms. In the third Te2- site, Te2- is bonded in a distorted trigonal non-coplanar geometry to one Hg2+ and two Ga3+ atoms. In the fourth Te2- site, Te2- is bonded in a distorted trigonal non-coplanar geometry to one Hg2+ and two Ga3+ atoms. In the fifth Te2- site, Te2- is bonded in a 3-coordinate geometry to one Hg2+ and two Ga3+ atoms. In the sixth Te2- site, Te2- is bonded in a distorted water-like geometry to one Hg2+ and one Ga3+ atom. In the seventh Te2- site, Te2- is bonded in a distorted trigonal non-coplanar geometry to one Hg2+ and two Ga3+ atoms. In the eighth Te2- site, Te2- is bonded in a distorted trigonal non-coplanar geometry to one Hg2+ and two Ga3+ atoms. In the ninth Te2- site, Te2- is bonded in a distorted trigonal non-coplanar geometry to one Hg2+ and two Ga3+ atoms. In the tenth Te2- site, Te2- is bonded in a distorted trigonal non-coplanar geometry to one Hg2+ and two Ga3+ atoms. In the eleventh Te2- site, Te2- is bonded in a distorted water-like geometry to one Hg2+ and one Ga3+ atom. In the twelfth Te2- site, Te2- is bonded in a distorted trigonal non-coplanar geometry to one Hg2+ and two Ga3+ atoms. In the thirteenth Te2- site, Te2- is bonded in a distorted trigonal non-coplanar geometry to one Hg2+ and two Ga3+ atoms. In the fourteenth Te2- site, Te2- is bonded in a distorted trigonal non-coplanar geometry to one Hg2+ and two Ga3+ atoms. In the fifteenth Te2- site, Te2- is bonded in a distorted trigonal non-coplanar geometry to one Hg2+ and two Ga3+ atoms. In the sixteenth Te2- site, Te2- is bonded in a tetrahedral geometry to one Hg2+ and three Ga3+ atoms.